CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2H	¹A_g

Energy calculated at MP2=FULL/Sadlej_pVTZ

	hartrees
Energy at 0K	-236.411229
Energy at 298.15K	-236.426328
HF Energy	-235.416587
Nuclear repulsion energy	244.141989

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at MP2=FULL/Sadlej_pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3141	3141	0.00
2	A_g	3042	3042	0.00
3	A_g	3040	3040	0.00
4	A_g	3020	3020	0.00
5	A_g	1496	1496	0.00
6	A_g	1480	1480	0.00
7	A_g	1473	1473	0.00
8	A_g	1409	1409	0.00
9	A_g	1403	1403	0.00
10	A_g	1325	1325	0.00
11	A_g	1170	1170	0.00
12	A_g	1107	1107	0.00
13	A_g	1053	1053	0.00
14	A_g	912	912	0.00
15	A_g	373	373	0.00
16	A_g	298	298	0.00
17	A_u	3138	3138	92.17
18	A_u	3102	3102	66.14
19	A_u	3078	3078	1.99
20	A_u	1490	1490	13.29
21	A_u	1333	1333	0.93
22	A_u	1243	1243	0.03
23	A_u	1010	1010	0.25
24	A_u	796	796	0.69
25	A_u	730	730	3.25
26	A_u	259	259	0.00
27	A_u	99	99	0.00
28	A_u	74	74	0.02
29	B_g	3137	3137	0.00
30	B_g	3095	3095	0.00
31	B_g	3064	3064	0.00
32	B_g	1490	1490	0.00
33	B_g	1328	1328	0.00
34	B_g	1302	1302	0.00
35	B_g	1195	1195	0.00
36	B_g	898	898	0.00
37	B_g	738	738	0.00
38	B_g	246	246	0.00
39	B_g	156	156	0.00
40	B_u	3141	3141	66.56
41	B_u	3042	3042	93.75
42	B_u	3041	3041	54.68
43	B_u	3024	3024	30.32
44	B_u	1498	1498	9.72
45	B_u	1487	1487	0.63
46	B_u	1475	1475	0.49
47	B_u	1404	1404	5.52
48	B_u	1379	1379	1.04
49	B_u	1255	1255	2.17
50	B_u	1101	1101	1.99
51	B_u	1071	1071	0.82
52	B_u	911	911	3.09
53	B_u	469	469	0.05
54	B_u	130	130	0.00

Unscaled Zero Point Vibrational Energy (zpe) 41585.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 41585.0 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/Sadlej_pVTZ

A	B	C
0.48188	0.03820	0.03687

See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2=FULL/Sadlej_pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.429	2.891	0.000
C2	-1.429	-2.891	0.000
C3	0.011	0.766	0.000
C4	-0.011	-0.766	0.000
C5	-1.429	-1.354	0.000
C6	1.429	1.354	0.000
H7	-2.448	-3.305	0.000
H8	2.448	3.305	0.000
H9	0.902	3.273	0.889
H10	0.902	3.273	-0.889
H11	-0.902	-3.273	-0.889
H12	-0.902	-3.273	0.889
H13	1.961	0.987	-0.893
H14	1.961	0.987	0.893
H15	-1.961	-0.987	-0.893
H16	-1.961	-0.987	0.893
H17	-0.531	1.136	0.888
H18	-0.531	1.136	-0.888
H19	0.531	-1.136	-0.888
H20	0.531	-1.136	0.888

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20
C1		6.4502	2.5547	3.9308	5.1173	1.5377	7.3093	1.1000	1.1016	1.1016	6.6500	6.6500	2.1695	2.1695	5.2276	5.2276	2.7769	2.7769	4.2203	4.2203
C2	6.4502		3.9308	2.5547	1.5377	5.1173	1.1000	7.3093	6.6500	6.6500	1.1016	1.1016	5.2276	5.2276	2.1695	2.1695	4.2203	4.2203	2.7769	2.7769
C3	2.5547	3.9308		1.5330	2.5626	1.5350	4.7563	3.5194	2.8050	2.8050	4.2356	4.2356	2.1561	2.1561	2.7853	2.7853	1.1035	1.1035	2.1626	2.1626
C4	3.9308	2.5547	1.5330		1.5350	2.5626	3.5194	4.7563	4.2356	4.2356	2.8050	2.8050	2.7853	2.7853	2.1561	2.1561	2.1626	2.1626	1.1035	1.1035
C5	5.1173	1.5377	2.5626	1.5350		3.9365	2.2016	6.0609	5.2563	5.2563	2.1800	2.1800	4.2149	4.2149	1.1020	1.1020	2.7912	2.7912	2.1626	2.1626
C6	1.5377	5.1173	1.5350	2.5626	3.9365		6.0609	2.2016	2.1800	2.1800	5.2563	5.2563	1.1020	1.1020	4.2149	4.2149	2.1626	2.1626	2.7912	2.7912
H7	7.3093	1.1000	4.7563	3.5194	2.2016	6.0609		8.2260	7.4353	7.4353	1.7838	1.7838	6.2175	6.2175	2.5314	2.5314	4.9177	4.9177	3.7906	3.7906
H8	1.1000	7.3093	3.5194	4.7563	6.0609	2.2016	8.2260		1.7838	1.7838	7.4353	7.4353	2.5314	2.5314	6.2175	6.2175	3.7906	3.7906	4.9177	4.9177
H9	1.1016	6.6500	2.8050	4.2356	5.2563	2.1800	7.4353	1.7838		1.7779	7.0190	6.7901	3.0857	2.5194	5.4330	5.1326	2.5732	3.1270	4.7677	4.4243
H10	1.1016	6.6500	2.8050	4.2356	5.2563	2.1800	7.4353	1.7838	1.7779		6.7901	7.0190	2.5194	3.0857	5.1326	5.4330	3.1270	2.5732	4.4243	4.7677
H11	6.6500	1.1016	4.2356	2.8050	2.1800	5.2563	1.7838	7.4353	7.0190	6.7901		1.7779	5.1326	5.4330	2.5194	3.0857	4.7677	4.4243	2.5732	3.1270
H12	6.6500	1.1016	4.2356	2.8050	2.1800	5.2563	1.7838	7.4353	6.7901	7.0190	1.7779		5.4330	5.1326	3.0857	2.5194	4.4243	4.7677	3.1270	2.5732
H13	2.1695	5.2276	2.1561	2.7853	4.2149	1.1020	6.2175	2.5314	3.0857	2.5194	5.1326	5.4330		1.7854	4.3905	4.7396	3.0661	2.4963	2.5594	3.1177
H14	2.1695	5.2276	2.1561	2.7853	4.2149	1.1020	6.2175	2.5314	2.5194	3.0857	5.4330	5.1326	1.7854		4.7396	4.3905	2.4963	3.0661	3.1177	2.5594
H15	5.2276	2.1695	2.7853	2.1561	1.1020	4.2149	2.5314	6.2175	5.4330	5.1326	2.5194	3.0857	4.3905	4.7396		1.7854	3.1177	2.5594	2.4963	3.0661
H16	5.2276	2.1695	2.7853	2.1561	1.1020	4.2149	2.5314	6.2175	5.1326	5.4330	3.0857	2.5194	4.7396	4.3905	1.7854		2.5594	3.1177	3.0661	2.4963
H17	2.7769	4.2203	1.1035	2.1626	2.7912	2.1626	4.9177	3.7906	2.5732	3.1270	4.7677	4.4243	3.0661	2.4963	3.1177	2.5594		1.7754	3.0723	2.5074
H18	2.7769	4.2203	1.1035	2.1626	2.7912	2.1626	4.9177	3.7906	3.1270	2.5732	4.4243	4.7677	2.4963	3.0661	2.5594	3.1177	1.7754		2.5074	3.0723
H19	4.2203	2.7769	2.1626	1.1035	2.1626	2.7912	3.7906	4.9177	4.7677	4.4243	2.5732	3.1270	2.5594	3.1177	2.4963	3.0661	3.0723	2.5074		1.7754
H20	4.2203	2.7769	2.1626	1.1035	2.1626	2.7912	3.7906	4.9177	4.4243	4.7677	3.1270	2.5732	3.1177	2.5594	3.0661	2.4963	2.5074	3.0723	1.7754

picture of Hexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C3	112.487	C1	C6	H13	109.435
C1	C6	H14	109.435	C2	C5	C4	112.487
C2	C5	H15	109.435	C2	C5	H16	109.435
C3	C4	C5	113.284	C3	C4	H19	109.136
C3	C4	H20	109.136	C3	C6	H13	108.586
C3	C6	H14	108.586	C4	C3	C6	113.284
C4	C3	H17	109.136	C4	C3	H18	109.136
C4	C5	H15	108.586	C4	C5	H16	108.586
C5	C2	H7	112.090	C5	C2	H11	110.274
C5	C2	H12	110.274	C5	C4	H19	108.993
C5	C4	H20	108.993	C6	C1	H8	112.090
C6	C1	H9	110.274	C6	C1	H10	110.274
C6	C3	H17	108.993	C6	C3	H18	108.993
H7	C2	H11	108.232	H7	C2	H12	108.232
H8	C1	H9	108.232	H8	C1	H10	108.232
H9	C1	H10	107.597	H11	C2	H12	107.597
H13	C6	H14	108.214	H15	C5	H16	108.214
H17	C3	H18	107.115	H19	C4	H20	107.115

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₄ (Hexane)

using model chemistry: MP2=FULL/Sadlej_pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C6H14 (Hexane)

using model chemistry: MP2=FULL/Sadlej_pVTZ

States and conformations

All results from a given calculation for C₆H₁₄ (Hexane)